#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008320
loop_
_publ_author_name
'Bezinge, A'
'Braun, H F'
'Muller, J'
'Yvon, K'
_publ_section_title
;
Tetragonal rare earth (R) iron borides, R(₁₊ₓ) Fe₄ B₄ (x=0.1),
with incommensurate rare earth and iron substructures
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              131
_journal_page_last               135
_journal_paper_doi               10.1016/0038-1098(85)90264-9
_journal_volume                  55
_journal_year                    1985
_chemical_formula_structural     'Sm17 (Fe4 B4)15'
_chemical_formula_sum            'B60 Fe60 Sm17'
_chemical_name_systematic        'Samarium iron boride (17/60/60)'
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.098(1)
_cell_length_b                   7.098(1)
_cell_length_c                   58.69
_cell_volume                     2956.9
_refine_ls_R_factor_all          0.12
_cod_original_sg_symbol_H-M      'P 42/n Z'
_cod_database_code               1008320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
-y,1/2+x,1/2+z
1/2+y,-x,1/2+z
-x,-y,-z
1/2+x,1/2+y,-z
y,1/2-x,1/2-z
1/2-y,x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 2 a 0.25 0.25 0.25 1. 0 d
Sm2 Sm3+ 4 f 0.25 0.25 0.0147 1. 0 d
Sm3 Sm3+ 4 f 0.25 0.25 0.0735 1. 0 d
Sm4 Sm3+ 4 f 0.25 0.25 0.1323 1. 0 d
Sm5 Sm3+ 4 f 0.25 0.25 0.1912 1. 0 d
Sm6 Sm3+ 4 f 0.25 0.25 0.5441 1. 0 d
Sm7 Sm3+ 4 f 0.25 0.25 0.6029 1. 0 d
Sm8 Sm3+ 4 f 0.25 0.25 0.6618 1. 0 d
Sm9 Sm3+ 4 f 0.25 0.25 0.7206 1. 0 d
Fe1 Fe2+ 8 g 0.1206 0.6307 0.0253 1. 0 d
Fe2 Fe2+ 8 g 0.1266 0.8755 0.0587 1. 0 d
Fe3 Fe2+ 8 g 0.1379 0.6227 0.092 1. 0 d
Fe4 Fe2+ 8 g 0.1195 0.8686 0.1253 1. 0 d
Fe5 Fe2+ 8 g 0.1341 0.6175 0.1587 1. 0 d
Fe6 Fe2+ 8 g 0.1171 0.8654 0.192 1. 0 d
Fe7 Fe2+ 8 g 0.1332 0.6183 0.2253 1. 0 d
Fe8 Fe2+ 8 g 0.1209 0.8696 0.2587 1. 0 d
Fe9 Fe2+ 8 g 0.1265 0.6246 0.292 1. 0 d
Fe10 Fe2+ 8 g 0.1287 0.8775 0.3253 1. 0 d
Fe11 Fe2+ 8 g 0.1189 0.6326 0.3587 1. 0 d
Fe12 Fe2+ 8 g 0.1355 0.8837 0.392 1. 0 d
Fe13 Fe2+ 8 g 0.1152 0.6369 0.4253 1. 0 d
Fe14 Fe2+ 8 g 0.1364 0.8849 0.4587 1. 0 d
Fe15 Fe2+ 8 g 0.1174 0.6342 0.492 1. 0 d
B1 B3- 8 g 0.528 0.408 0.0417 1. 0 d
B2 B3- 8 g 0.528 0.408 0.108 1. 0 d
B3 B3- 8 g 0.528 0.408 0.175 1. 0 d
B4 B3- 8 g 0.528 0.408 0.242 1. 0 d
B5 B3- 8 g 0.528 0.408 0.308 1. 0 d
B6 B3- 8 g 0.528 0.408 0.375 1. 0 d
B7 B3- 8 g 0.528 0.408 0.442 1. 0 d
B8 B3- 8 g 0.528 0.408 0.508 1. 0 d
B9 B3- 8 g 0.528 0.408 0.575 1. 0 d
B10 B3- 8 g 0.528 0.408 0.642 1. 0 d
B11 B3- 8 g 0.528 0.408 0.708 1. 0 d
B12 B3- 8 g 0.528 0.408 0.775 1. 0 d
B13 B3- 8 g 0.528 0.408 0.842 1. 0 d
B14 B3- 8 g 0.528 0.408 0.908 1. 0 d
B15 B3- 8 g 0.528 0.408 0.975 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Fe2+ 2.150
B3- -3.000
